(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide

C15H17BrFNO2 — CID 114751206

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCC1(CCO)CC1
InChIInChI=1S/C15H17BrFNO2/c16-12-2-3-13(17)11(9-12)1-4-14(20)18-10-15(5-6-15)7-8-19/h1-4,9,19H,5-8,10H2,(H,18,20)/b4-1+
InChIKeyHDVKCPYQSYOSLN-DAFODLJHSA-N
MW342.21 g/mol
LogP2.88
Rot. Bonds6

About (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide (PubChem CID 114751206) has the molecular formula C15H17BrFNO2 and a molecular weight of 342.21 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
PubChem CID114751206
Molecular FormulaC15H17BrFNO2
Molecular Weight342.21 g/mol
Exact Mass341.04
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCC1(CCO)CC1
InChIInChI=1S/C15H17BrFNO2/c16-12-2-3-13(17)11(9-12)1-4-14(20)18-10-15(5-6-15)7-8-19/h1-4,9,19H,5-8,10H2,(H,18,20)/b4-1+
InChIKeyHDVKCPYQSYOSLN-DAFODLJHSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide (CID 114751206) is (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)NCC1(CCO)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide?
The InChIKey is HDVKCPYQSYOSLN-DAFODLJHSA-N. The full InChI is InChI=1S/C15H17BrFNO2/c16-12-2-3-13(17)11(9-12)1-4-14(20)18-10-15(5-6-15)7-8-19/h1-4,9,19H,5-8,10H2,(H,18,20)/b4-1+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide has a molecular weight of 342.21 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide is sourced from PubChem (CID 114751206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).